[gmx-users] loop energies

[David van der Spoel]

On Wed, 2004-06-23 at 13:23, John Simms wrote:
> Hi all,
> I am doing some loop modelling :-(, using RAPPER to get an initial set of
> conformations (1000), i will narrow this down to about 100 and would like to
> solvate and minimize. Can I use the g_energy function to get an energy
> estimate after bfgs mimimisation just for the loop region?? Or is there
> anotherway??
yes using energy_groups in the mdp file

> Cheers
> John
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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